Execution on holy7c24102.rc.fas.harvard.edu

----------------------------------------------------------------------
ePolyScat Version E3
----------------------------------------------------------------------

Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco
https://epolyscat.droppages.com
Please cite the following two papers when reporting results obtained with  this program
F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994).
A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999).

----------------------------------------------------------------------

Starting at 2022-11-10  14:54:44.669 (GMT -0500)
Using    32 processors
Current git commit sha-1 5040a938f52717fb782757713885bc0cb5776fff

----------------------------------------------------------------------


+ Start of Input Records
#
# input file for Benzonitrile test
#
# script for Benzonitrile photoionization test run using G09 output for orbitals
#
Label 'Acetaldehyde molecular ionization'
LMax   50     # maximum l to be used for wave functions
LMaxI  40     # maximum l value used to determine numerical angular grids
EMax  50.0    # EMax, maximum asymptotic energy in eV
OrbOccInit        # Orbital occupation of initial state
2  2  2  2  2  2  2  2  2  2  2  2
OrbOcc        # occupation of the orbital groups of target
2  2  2  2  2  2  2  2  2  2  2  1
ScatSym     'AP' # Scattering symmetry of total final state
ScatContSym 'AP' # Scattering symmetry of continuum electron
SpinDeg 1         # Spin degeneracy of the total scattering state (=1 singlet)
TargSym 'AP'      # Symmetry of the target state
TargSpinDeg 2     # Target spin degeneracy
InitSym 'AP'      # Initial state symmetry
InitSpinDeg 1     # Initial state spin degeneracy
ScatEng 0.26  # list of scattering energies
FegeEng 10.23  # Energy correction used in the fege potential
IPot 10.23     # IPot, ionization potential
Convert '/n/home03/mpstewart/fasrc/data/sys/myjobs/projects/default/Final/Tests/Acetaldehyde/Acetaldehyde_rf.log' 'gaussian'
FileName 'MatrixElements' 'Acetaldehyde_rf.idy' 'REWIND'
GetBlms
FileName 'PlotData' 'Acetaldehyde_rf.dat' 'REWIND'
ExpOrb

ScatSym     'AP'  # Scattering symmetry of total final state
ScatContSym 'AP'  # Scattering symmetry of continuum electron

FileName 'MatrixElements' 'AcetaldehydeAP.idy' 'REWIND'
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro

ScatSym     'APP'  # Scattering symmetry of total final state
ScatContSym 'APP'  # Scattering symmetry of continuum electron

FileName 'MatrixElements' 'AcetaldehydeAPP.idy' 'REWIND'
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro

GetCro 'AcetaldehydeAP.idy' 'AcetaldehydeAPP.idy'
#
+ End of input reached
+ Data Record Label - 'Acetaldehyde molecular ionization'
+ Data Record LMax - 50
+ Data Record LMaxI - 40
+ Data Record EMax - 50.0
+ Data Record OrbOccInit - 2  2  2  2  2  2  2  2  2  2  2  2
+ Data Record OrbOcc - 2  2  2  2  2  2  2  2  2  2  2  1
+ Data Record ScatSym - 'AP'
+ Data Record ScatContSym - 'AP'
+ Data Record SpinDeg - 1
+ Data Record TargSym - 'AP'
+ Data Record TargSpinDeg - 2
+ Data Record InitSym - 'AP'
+ Data Record InitSpinDeg - 1
+ Data Record ScatEng - 0.26
+ Data Record FegeEng - 10.23
+ Data Record IPot - 10.23

+ Command Convert
+ '/n/home03/mpstewart/fasrc/data/sys/myjobs/projects/default/Final/Tests/Acetaldehyde/Acetaldehyde_rf.log' 'gaussian'

----------------------------------------------------------------------
GaussianCnv - read input from Gaussian output
----------------------------------------------------------------------

Conversion using g09
Changing the conversion factor for Bohr to Angstroms
New Value is  0.5291772085899999
Expansion center is (in Angstroms) -
     0.0000000000   0.0000000000   0.0000000000
Command line =# HF/AUG-CC-PVTZ SYMMETRY=(PG=CS) GEOM=ALLCHECK 6D 10F GFINPUT PUNCH=MO
CardFlag =    T
Normal Mode flag =    F
Selecting orbitals
from     1  to    12  number already selected     0
Number of orbitals selected is    12
Highest orbital read in is =   12
Time Now =         0.0600  Delta time =         0.0600 End GaussianCnv

Atoms found    7  Coordinates in Angstroms
Z =  6 ZS =  6 r =  -0.9396830000  -0.7012410000   0.0000000000
Z =  6 ZS =  6 r =   0.0000000000   0.4752600000   0.0000000000
Z =  8 ZS =  8 r =   1.1943210000   0.3617200000   0.0000000000
Z =  1 ZS =  1 r =  -1.9821500000  -0.3927160000   0.0000000000
Z =  1 ZS =  1 r =  -0.7377160000  -1.3136180000   0.8788380000
Z =  1 ZS =  1 r =  -0.7377160000  -1.3136180000  -0.8788380000
Z =  1 ZS =  1 r =  -0.4588910000   1.4820820000   0.0000000000
Maximum distance from expansion center is    2.0206792123

+ Command FileName
+ 'MatrixElements' 'Acetaldehyde_rf.idy' 'REWIND'
Opening file Acetaldehyde_rf.idy at position REWIND

+ Command GetBlms
+ 

----------------------------------------------------------------------
GetPGroup - determine point group from geometry
----------------------------------------------------------------------

Found point group  Cs   
Reduce angular grid using nthd =  2  nphid =  1
Found point group for abelian subgroup Cs   
Time Now =         0.0607  Delta time =         0.0007 End GetPGroup
List of unique axes
  N  Vector                      Z   R
  1  0.00000  0.00000  1.00000
  2 -0.80144 -0.59808  0.00000   6  1.17249
  3  0.00000  1.00000  0.00000   6  0.47526
  4  0.95707  0.28986  0.00000   8  1.24790
  5 -0.98093 -0.19435  0.00000   1  2.02068
  6 -0.42296 -0.75314  0.50387   1  1.74418
  7 -0.42296 -0.75314 -0.50387   1  1.74418
  8 -0.29577  0.95526  0.00000   1  1.55150
List of corresponding x axes
  N  Vector
  1  1.00000  0.00000  0.00000
  2  0.59808 -0.80144  0.00000
  3  1.00000  0.00000  0.00000
  4  0.28986 -0.95707  0.00000
  5  0.19435 -0.98093  0.00000
  6  0.90615 -0.35154  0.23519
  7  0.90615 -0.35154 -0.23519
  8  0.95526  0.29577  0.00000
Computed default value of LMaxA =   16
Determining angular grid in GetAxMax  LMax =   50  LMaxA =   16  LMaxAb =  100
MMax =    3  MMaxAbFlag =    1
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3
   3   3   3   3   3   3   2   2   2   2   2
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3   3
   3   3   3   3   3   3   3   3   3   3   3
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1   3   3   3   3   3   2   2   2   2   2   2   2   2   2   1   1
   1   1   1   1   1   1   1   1   1   1   1
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1   3   2   2   2   2   2   2   2   2   1   1   1   1   1   1   1
   1   1   1   1   1   1   1   1   1   1   1
For axis     7  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1   3   2   2   2   2   2   2   2   2   1   1   1   1   1   1   1
   1   1   1   1   1   1   1   1   1   1   1
For axis     8  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1   2   2   2   2   2   2   1   1   1   1   1   1   1   1   1   1
   1   1   1   1   1   1   1   1   0   0   0
On the double L grid used for products
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59
  60  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79
  80  81  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96  97  98  99
 100
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     7  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     8  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is Cs
LMax    50
 The dimension of each irreducable representation is
    AP    (  1)    APP   (  1)
Abelian axes
    1       1.000000       0.000000       0.000000
    2      -0.000000       1.000000       0.000000
    3      -0.000000      -0.000000       1.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
  2       0.000000       0.000000      -1.000000 ang =  0  1 type = 1 axis = 3
irep =    1  sym =AP    1  eigs =   1   1
irep =    2  sym =APP   1  eigs =   1  -1
 Number of symmetry operations in the abelian subgroup (excluding E) =    1
 The operations are -
     2
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AP        1         1        849       1
 APP       1         2        691      -1
Time Now =         0.8591  Delta time =         0.7984 End SymGen
Number of partial waves for each l in the full symmetry up to LMaxA
AP    1    0(   1)    1(   3)    2(   6)    3(  10)    4(  15)    5(  21)    6(  28)    7(  36)    8(  45)    9(  55)
          10(  66)   11(  78)   12(  91)   13( 105)   14( 120)   15( 136)   16( 153)
APP   1    0(   0)    1(   1)    2(   3)    3(   6)    4(  10)    5(  15)    6(  21)    7(  28)    8(  36)    9(  45)
          10(  55)   11(  66)   12(  78)   13(  91)   14( 105)   15( 120)   16( 136)

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is Cs
LMax   100
 The dimension of each irreducable representation is
    AP    (  1)    APP   (  1)
Abelian axes
    1       1.000000       0.000000       0.000000
    2      -0.000000       1.000000       0.000000
    3      -0.000000      -0.000000       1.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
  2       0.000000       0.000000      -1.000000 ang =  0  1 type = 1 axis = 3
irep =    1  sym =AP    1  eigs =   1   1
irep =    2  sym =APP   1  eigs =   1  -1
 Number of symmetry operations in the abelian subgroup (excluding E) =    1
 The operations are -
     2
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 AP        1         1       5151       1
 APP       1         2       5050      -1
Time Now =         0.8925  Delta time =         0.0334 End SymGen

+ Command FileName
+ 'PlotData' 'Acetaldehyde_rf.dat' 'REWIND'
Opening file Acetaldehyde_rf.dat at position REWIND

+ Command ExpOrb
+ 
In GetRMax, RMaxEps =  0.10000000E-05  RMax =   13.6039559145 Angs

----------------------------------------------------------------------
GenGrid - Generate Radial Grid
----------------------------------------------------------------------

HFacGauss    10.00000
HFacWave     10.00000
GridFac       1
MinExpFac   300.00000
Maximum R in the grid (RMax) =    13.60396 Angs
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   10.0
In regions controlled by the wave length (HFacWave) =   10.0
Factor used to control the minimum exponent at each center (MinExpFac) =  300.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV
Maximum step size (MaxStep) =  13.60396 Angs
Factor to increase grid by (GridFac) =     1

    1  Center at =     0.00000 Angs  Alpha Max = 0.10000E+01
    2  Center at =     0.47526 Angs  Alpha Max = 0.10800E+05
    3  Center at =     1.17249 Angs  Alpha Max = 0.10800E+05
    4  Center at =     1.24790 Angs  Alpha Max = 0.19200E+05
    5  Center at =     1.55150 Angs  Alpha Max = 0.30000E+03
    6  Center at =     1.74418 Angs  Alpha Max = 0.30000E+03
    7  Center at =     2.02068 Angs  Alpha Max = 0.30000E+03

Generated Grid

  irg  nin  ntot      step Angs     R end Angs
    1    8     8    0.16626E-02     0.01330
    2    8    16    0.23054E-02     0.03174
    3    8    24    0.36961E-02     0.06131
    4    8    32    0.49486E-02     0.10090
    5    8    40    0.57750E-02     0.14710
    6    8    48    0.59010E-02     0.19431
    7    8    56    0.54454E-02     0.23787
    8    8    64    0.48538E-02     0.27670
    9    8    72    0.42226E-02     0.31048
   10    8    80    0.36092E-02     0.33936
   11    8    88    0.30445E-02     0.36371
   12    8    96    0.25426E-02     0.38405
   13    8   104    0.23171E-02     0.40259
   14    8   112    0.23717E-02     0.42157
   15    8   120    0.24835E-02     0.44143
   16    8   128    0.15407E-02     0.45376
   17    8   136    0.97931E-03     0.46159
   18    8   144    0.66030E-03     0.46687
   19    8   152    0.54137E-03     0.47121
   20    8   160    0.50675E-03     0.47526
   21    8   168    0.50920E-03     0.47933
   22    8   176    0.54286E-03     0.48368
   23    8   184    0.66917E-03     0.48903
   24    8   192    0.10153E-02     0.49715
   25    8   200    0.16142E-02     0.51007
   26    8   208    0.25663E-02     0.53060
   27    8   216    0.31258E-02     0.55560
   28    8   224    0.32731E-02     0.58179
   29    8   232    0.36672E-02     0.61112
   30    8   240    0.48182E-02     0.64967
   31    8   248    0.64161E-02     0.70100
   32    8   256    0.86882E-02     0.77050
   33    8   264    0.88182E-02     0.84105
   34    8   272    0.74335E-02     0.90052
   35    8   280    0.62050E-02     0.95016
   36    8   288    0.57326E-02     0.99602
   37    8   296    0.58676E-02     1.04296
   38    8   304    0.59268E-02     1.09037
   39    8   312    0.37402E-02     1.12030
   40    8   320    0.23774E-02     1.13931
   41    8   328    0.15112E-02     1.15140
   42    8   336    0.96056E-03     1.15909
   43    8   344    0.65242E-03     1.16431
   44    8   352    0.53856E-03     1.16862
   45    8   360    0.48474E-03     1.17249
   46    8   368    0.50920E-03     1.17657
   47    8   376    0.54286E-03     1.18091
   48    8   384    0.66917E-03     1.18626
   49    8   392    0.10153E-02     1.19439
   50    8   400    0.16142E-02     1.20730
   51    8   408    0.18489E-02     1.22209
   52    8   416    0.11753E-02     1.23149
   53    8   424    0.74706E-03     1.23747
   54    8   432    0.50064E-03     1.24147
   55    8   440    0.40798E-03     1.24474
   56    8   448    0.38193E-03     1.24779
   57    8   456    0.12716E-04     1.24790
   58    8   464    0.38190E-03     1.25095
   59    8   472    0.40714E-03     1.25421
   60    8   480    0.50188E-03     1.25822
   61    8   488    0.76147E-03     1.26431
   62    8   496    0.12106E-02     1.27400
   63    8   504    0.19247E-02     1.28940
   64    8   512    0.30601E-02     1.31388
   65    8   520    0.48651E-02     1.35280
   66    8   528    0.77349E-02     1.41468
   67    8   536    0.62303E-02     1.46452
   68    8   544    0.41198E-02     1.49748
   69    8   552    0.33054E-02     1.52392
   70    8   560    0.30582E-02     1.54839
   71    8   568    0.38888E-03     1.55150
   72    8   576    0.30552E-02     1.57594
   73    8   584    0.32571E-02     1.60200
   74    8   592    0.40150E-02     1.63412
   75    8   600    0.50088E-02     1.67419
   76    8   608    0.36317E-02     1.70324
   77    8   616    0.31358E-02     1.72833
   78    8   624    0.19819E-02     1.74418
   79    8   632    0.30552E-02     1.76862
   80    8   640    0.32571E-02     1.79468
   81    8   648    0.40150E-02     1.82680
   82    8   656    0.60918E-02     1.87554
   83    8   664    0.66107E-02     1.92842
   84    8   672    0.43010E-02     1.96283
   85    8   680    0.33718E-02     1.98980
   86    8   688    0.30679E-02     2.01435
   87    8   696    0.79158E-03     2.02068
   88    8   704    0.30552E-02     2.04512
   89    8   712    0.32571E-02     2.07118
   90    8   720    0.40150E-02     2.10330
   91    8   728    0.60918E-02     2.15203
   92    8   736    0.96851E-02     2.22951
   93    8   744    0.13134E-01     2.33459
   94    8   752    0.13753E-01     2.44461
   95    8   760    0.14401E-01     2.55982
   96    8   768    0.17267E-01     2.69796
   97    8   776    0.22374E-01     2.87695
   98    8   784    0.29372E-01     3.11192
   99    8   792    0.39176E-01     3.42533
  100    8   800    0.47054E-01     3.80176
  101    8   808    0.49815E-01     4.20028
  102    8   816    0.52292E-01     4.61861
  103    8   824    0.54520E-01     5.05477
  104    8   832    0.56531E-01     5.50703
  105    8   840    0.58350E-01     5.97382
  106    8   848    0.59998E-01     6.45380
  107    8   856    0.61495E-01     6.94576
  108    8   864    0.62858E-01     7.44862
  109    8   872    0.64101E-01     7.96143
  110    8   880    0.65239E-01     8.48335
  111    8   888    0.66282E-01     9.01361
  112    8   896    0.67241E-01     9.55153
  113    8   904    0.68124E-01    10.09652
  114    8   912    0.68939E-01    10.64804
  115    8   920    0.69693E-01    11.20558
  116    8   928    0.70392E-01    11.76872
  117    8   936    0.71041E-01    12.33705
  118    8   944    0.71646E-01    12.91021
  119    8   952    0.72209E-01    13.48789
  120    8   960    0.14508E-01    13.60396
Time Now =         0.9653  Delta time =         0.0728 End GenGrid

----------------------------------------------------------------------
AngGCt - generate angular functions
----------------------------------------------------------------------

Maximum scattering l (lmax) =   50
Maximum scattering m (mmaxs) =   50
Maximum numerical integration l (lmaxi) =   40
Maximum numerical integration m (mmaxi) =   40
Maximum l to include in the asymptotic region (lmasym) =   16
Parameter used to determine the cutoff points (PCutRd) =  0.10000000E-07 au
Maximum E used to determine grid (in eV) =       50.00000
Print flag (iprnfg) =    0
lmasymtyts =   16
 Actual value of lmasym found =     16
Number of regions of the same l expansion (NAngReg) =   23
Angular regions
    1 L =    2  from (    1)         0.00166  to (    7)         0.01164
    2 L =    4  from (    8)         0.01330  to (   15)         0.02944
    3 L =    5  from (   16)         0.03174  to (   23)         0.05762
    4 L =    7  from (   24)         0.06131  to (   31)         0.09595
    5 L =   16  from (   32)         0.10090  to (   63)         0.27185
    6 L =   24  from (   64)         0.27670  to (   79)         0.33575
    7 L =   32  from (   80)         0.33936  to (   95)         0.38151
    8 L =   40  from (   96)         0.38405  to (  103)         0.40027
    9 L =   48  from (  104)         0.40259  to (  111)         0.41919
   10 L =   50  from (  112)         0.42157  to (  216)         0.55560
   11 L =   48  from (  217)         0.55888  to (  224)         0.58179
   12 L =   40  from (  225)         0.58545  to (  232)         0.61112
   13 L =   32  from (  233)         0.61594  to (  248)         0.70100
   14 L =   24  from (  249)         0.70969  to (  263)         0.83223
   15 L =   32  from (  264)         0.84105  to (  271)         0.89308
   16 L =   40  from (  272)         0.90052  to (  279)         0.94395
   17 L =   48  from (  280)         0.95016  to (  287)         0.99029
   18 L =   50  from (  288)         0.99602  to (  736)         2.22951
   19 L =   48  from (  737)         2.24265  to (  744)         2.33459
   20 L =   40  from (  745)         2.34834  to (  752)         2.44461
   21 L =   32  from (  753)         2.45901  to (  768)         2.69796
   22 L =   24  from (  769)         2.72033  to (  784)         3.11192
   23 L =   16  from (  785)         3.15110  to (  960)        13.60396
There are     3 angular regions for computing spherical harmonics
    1 lval =   16
    2 lval =   18
    3 lval =   50
Last grid points by processor WorkExp =     1.500
Proc id =   -1  Last grid point =       1
Proc id =    0  Last grid point =     104
Proc id =    1  Last grid point =     128
Proc id =    2  Last grid point =     144
Proc id =    3  Last grid point =     168
Proc id =    4  Last grid point =     192
Proc id =    5  Last grid point =     208
Proc id =    6  Last grid point =     232
Proc id =    7  Last grid point =     280
Proc id =    8  Last grid point =     304
Proc id =    9  Last grid point =     328
Proc id =   10  Last grid point =     344
Proc id =   11  Last grid point =     368
Proc id =   12  Last grid point =     392
Proc id =   13  Last grid point =     408
Proc id =   14  Last grid point =     432
Proc id =   15  Last grid point =     456
Proc id =   16  Last grid point =     480
Proc id =   17  Last grid point =     496
Proc id =   18  Last grid point =     520
Proc id =   19  Last grid point =     544
Proc id =   20  Last grid point =     560
Proc id =   21  Last grid point =     584
Proc id =   22  Last grid point =     608
Proc id =   23  Last grid point =     624
Proc id =   24  Last grid point =     648
Proc id =   25  Last grid point =     672
Proc id =   26  Last grid point =     688
Proc id =   27  Last grid point =     712
Proc id =   28  Last grid point =     736
Proc id =   29  Last grid point =     760
Proc id =   30  Last grid point =     848
Proc id =   31  Last grid point =     960
Time Now =         1.4962  Delta time =         0.5309 End AngGCt

----------------------------------------------------------------------
RotOrb - Determine rotation of degenerate orbitals
----------------------------------------------------------------------


 R of maximum density
     1  Orig    1  Eng =  -20.557067  AP    1 at max irg =  456  r =   1.24790
     2  Orig    2  Eng =  -11.334740  AP    1 at max irg =  168  r =   0.47933
     3  Orig    3  Eng =  -11.239732  AP    1 at max irg =  368  r =   1.17657
     4  Orig    4  Eng =   -1.400762  AP    1 at max irg =  296  r =   1.04296
     5  Orig    5  Eng =   -1.019492  AP    1 at max irg =  376  r =   1.18091
     6  Orig    6  Eng =   -0.803160  AP    1 at max irg =  544  r =   1.49748
     7  Orig    7  Eng =   -0.677099  AP    1 at max irg =  568  r =   1.55150
     8  Orig    8  Eng =   -0.626885  AP    1 at max irg =  536  r =   1.46452
     9  Orig    9  Eng =   -0.607155  APP   1 at max irg =  520  r =   1.35280
    10  Orig   10  Eng =   -0.563511  AP    1 at max irg =  592  r =   1.63412
    11  Orig   11  Eng =   -0.505318  APP   1 at max irg =  504  r =   1.28940
    12  Orig   12  Eng =   -0.425295  AP    1 at max irg =  512  r =   1.31388

Rotation coefficients for orbital     1  grp =    1 AP    1
     1  1.0000000000

Rotation coefficients for orbital     2  grp =    2 AP    1
     1  1.0000000000

Rotation coefficients for orbital     3  grp =    3 AP    1
     1  1.0000000000

Rotation coefficients for orbital     4  grp =    4 AP    1
     1  1.0000000000

Rotation coefficients for orbital     5  grp =    5 AP    1
     1  1.0000000000

Rotation coefficients for orbital     6  grp =    6 AP    1
     1  1.0000000000

Rotation coefficients for orbital     7  grp =    7 AP    1
     1  1.0000000000

Rotation coefficients for orbital     8  grp =    8 AP    1
     1  1.0000000000

Rotation coefficients for orbital     9  grp =    9 APP   1
     1  1.0000000000

Rotation coefficients for orbital    10  grp =   10 AP    1
     1  1.0000000000

Rotation coefficients for orbital    11  grp =   11 APP   1
     1  1.0000000000

Rotation coefficients for orbital    12  grp =   12 AP    1
     1  1.0000000000
Number of orbital groups and degeneracis are        12
  1  1  1  1  1  1  1  1  1  1  1  1
Number of orbital groups and number of electrons when fully occupied
        12
  2  2  2  2  2  2  2  2  2  2  2  2
Time Now =         1.9277  Delta time =         0.4315 End RotOrb

----------------------------------------------------------------------
ExpOrb - Single Center Expansion Program
----------------------------------------------------------------------

 First orbital group to expand (mofr) =    1
 Last orbital group to expand (moto) =   12
Orbital     1 of  AP    1 symmetry normalization integral =  0.99306539
Orbital     2 of  AP    1 symmetry normalization integral =  0.99995803
Orbital     3 of  AP    1 symmetry normalization integral =  0.99812369
Orbital     4 of  AP    1 symmetry normalization integral =  0.99973064
Orbital     5 of  AP    1 symmetry normalization integral =  0.99992625
Orbital     6 of  AP    1 symmetry normalization integral =  0.99995600
Orbital     7 of  AP    1 symmetry normalization integral =  0.99997968
Orbital     8 of  AP    1 symmetry normalization integral =  0.99998706
Orbital     9 of  APP   1 symmetry normalization integral =  0.99999911
Orbital    10 of  AP    1 symmetry normalization integral =  0.99999817
Orbital    11 of  APP   1 symmetry normalization integral =  0.99999873
Orbital    12 of  AP    1 symmetry normalization integral =  0.99999699
Time Now =         5.4086  Delta time =         3.4810 End ExpOrb
+ Data Record ScatSym - 'AP'
+ Data Record ScatContSym - 'AP'

+ Command FileName
+ 'MatrixElements' 'AcetaldehydeAP.idy' 'REWIND'
Opening file AcetaldehydeAP.idy at position REWIND

+ Command GenFormPhIon
+ 

----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------

Number of sets of degenerate orbitals =   12
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - AP    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   1  name - AP    1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   1  name - AP    1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =   1  name - AP    1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   1  name - AP    1
Set    6  has degeneracy     1
Orbital     1  is num     6  type =   1  name - AP    1
Set    7  has degeneracy     1
Orbital     1  is num     7  type =   1  name - AP    1
Set    8  has degeneracy     1
Orbital     1  is num     8  type =   1  name - AP    1
Set    9  has degeneracy     1
Orbital     1  is num     9  type =   2  name - APP   1
Set   10  has degeneracy     1
Orbital     1  is num    10  type =   1  name - AP    1
Set   11  has degeneracy     1
Orbital     1  is num    11  type =   2  name - APP   1
Set   12  has degeneracy     1
Orbital     1  is num    12  type =   1  name - AP    1
Orbital occupations by degenerate group
    1  AP       occ = 2
    2  AP       occ = 2
    3  AP       occ = 2
    4  AP       occ = 2
    5  AP       occ = 2
    6  AP       occ = 2
    7  AP       occ = 2
    8  AP       occ = 2
    9  APP      occ = 2
   10  AP       occ = 2
   11  APP      occ = 2
   12  AP       occ = 1
The dimension of each irreducable representation is
    AP    (  1)    APP   (  1)
Symmetry of the continuum orbital is AP   
Symmetry of the total state is AP   
Spin degeneracy of the total state is =    1
Symmetry of the target state is AP   
Spin degeneracy of the target state is =    2
Symmetry of the initial state is AP   
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  AP       occ = 2
    2  AP       occ = 2
    3  AP       occ = 2
    4  AP       occ = 2
    5  AP       occ = 2
    6  AP       occ = 2
    7  AP       occ = 2
    8  AP       occ = 2
    9  APP      occ = 2
   10  AP       occ = 2
   11  APP      occ = 2
   12  AP       occ = 2
Open shell symmetry types
    1  AP     iele =    1
Use only configuration of type AP   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    AP    (  1)

 representation AP     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Open shell symmetry types
    1  AP     iele =    1
    2  AP     iele =    1
Use only configuration of type AP   
 Each irreducable representation is present the number of times indicated
    AP    (  1)

 representation AP     component     1  fun    1
Symmeterized Function from AddNewShell
    1:  -0.70711   0.00000    1    4
    2:   0.70711   0.00000    2    3
Open shell symmetry types
    1  AP     iele =    1
Use only configuration of type AP   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    AP    (  1)

 representation AP     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   26
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   24   25
Closed shell target
Time Now =         5.4095  Delta time =         0.0009 End SymProd

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Configuration     1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   26
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   24   25
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   26
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   24   25
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    1
Symmetry of target =    1
Symmetry of total states =    1

Total symmetry component =    1

Cont      Target Component
Comp        1
   1   0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24
One electron matrix elements between initial and final states
    1:   -1.414213562    0.000000000  <   23|   25>

Reduced formula list
    1   12    1 -0.1414213562E+01
Time Now =         5.4097  Delta time =         0.0002 End MatEle

+ Command DipoleOp
+ 

----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------

Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     1 or AP   
Symmetry of total final state (iTotalSym) =     1 or AP   
Symmetry of the initial state (iInitSym) =     1 or AP   
Symmetry of the ionized target state (iTargSym) =     1 or AP   
List of unique symmetry types
In the product of the symmetry types AP    AP   
 Each irreducable representation is present the number of times indicated
    AP    (  1)
In the product of the symmetry types AP    AP   
 Each irreducable representation is present the number of times indicated
    AP    (  1)
Unique dipole matrix type     1 Dipole symmetry type =AP   
     Final state symmetry type = AP     Target sym =AP   
     Continuum type =AP   
In the product of the symmetry types AP    APP  
 Each irreducable representation is present the number of times indicated
    APP   (  1)
In the product of the symmetry types APP   AP   
 Each irreducable representation is present the number of times indicated
    APP   (  1)
In the product of the symmetry types APP   AP   
 Each irreducable representation is present the number of times indicated
    APP   (  1)
In the product of the symmetry types APP   APP  
 Each irreducable representation is present the number of times indicated
    AP    (  1)
Unique dipole matrix type     2 Dipole symmetry type =APP  
     Final state symmetry type = APP    Target sym =AP   
     Continuum type =APP  
In the product of the symmetry types AP    AP   
 Each irreducable representation is present the number of times indicated
    AP    (  1)
In the product of the symmetry types AP    AP   
 Each irreducable representation is present the number of times indicated
    AP    (  1)
In the product of the symmetry types APP   AP   
 Each irreducable representation is present the number of times indicated
    APP   (  1)
Irreducible representation containing the dipole operator is AP   
Number of different dipole operators in this representation is     2
In the product of the symmetry types AP    AP   
 Each irreducable representation is present the number of times indicated
    AP    (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1
  coefficients =  1.00000000  0.00000000  0.00000000
  coefficients =  0.00000000  1.00000000  0.00000000

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb 12  Coef =  -1.4142135620

Dipole operator sym comp 1  index =    2
  1  Cont comp  1  Orb 12  Coef =  -1.4142135620
Symmetry type to write out (SymTyp) =AP   
Time Now =        26.0582  Delta time =        20.6484 End DipoleOp

+ Command GetPot
+ 

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     23.00000000
Time Now =        26.4552  Delta time =         0.3970 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.23000000E+02 facnorm =  0.10000000E+01
Time Now =        26.9219  Delta time =         0.4668 Electronic part
Time Now =        26.9712  Delta time =         0.0493 End StPot

+ Command PhIon
+ 

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.10230000E+02  eV
 Do E =  0.26000000E+00 eV (  0.95548248E-02 AU)
Time Now =        27.1181  Delta time =         0.1469 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = AP    1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   14
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    57
Number of partial waves (np) =   849
Number of asymptotic solutions on the right (NAsymR) =   120
Number of asymptotic solutions on the left (NAsymL) =     4
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     4
Maximum in the asymptotic region (lpasym) =   16
Number of partial waves in the asymptotic region (npasym) =  153
Number of orthogonality constraints (NOrthUse) =   10
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  561
Maximum l used in usual function (lmax) =   50
Maximum m used in usual function (LMax) =   50
Maxamum l used in expanding static potential (lpotct) =  100
Maximum l used in exapnding the exchange potential (lmaxab) =  100
Higest l included in the expansion of the wave function (lnp) =   50
Higest l included in the K matrix (lna) =   14
Highest l used at large r (lpasym) =   16
Higest l used in the asymptotic potential (lpzb) =   32
Maximum L used in the homogeneous solution (LMaxHomo) =   25
Number of partial waves in the homogeneous solution (npHomo) =  349
Time Now =        27.1577  Delta time =         0.0396 Energy independent setup

Compute solution for E =    0.2600000000 eV
Found fege potential
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.83266727E-16 Asymp Coef   =  -0.77603798E-10 (eV Angs^(n)) 
 i =  2  lval =   1  1/r^n n =   2  StPot(RMax) =  0.10117557E-02 Asymp Moment =  -0.84472693E-01 (e Angs^(n-1)) 
 i =  3  lval =   1  1/r^n n =   2  StPot(RMax) = -0.18499562E-02 Asymp Moment =   0.15445505E+00 (e Angs^(n-1)) 
 i =  4  lval =   2  1/r^n n =   3  StPot(RMax) =  0.14190337E-03 Asymp Moment =  -0.26862558E+00 (e Angs^(n-1)) 
 i =  5  lval =   2  1/r^n n =   3  StPot(RMax) =  0.17637284E-03 Asymp Moment =  -0.33387690E+00 (e Angs^(n-1)) 
 i =  6  lval =   2  1/r^n n =   3  StPot(RMax) = -0.32738409E-04 Asymp Moment =   0.61974386E-01 (e Angs^(n-1)) 
For potential     2
 i =  1  exps = -0.10283100E+03 -0.20000000E+01  stpote = -0.31237252E-17
 i =  2  exps = -0.10283100E+03 -0.20000000E+01  stpote = -0.30917645E-17
 i =  3  exps = -0.10283100E+03 -0.20000000E+01  stpote = -0.30597719E-17
 i =  4  exps = -0.10283100E+03 -0.20000000E+01  stpote = -0.30315002E-17
For potential     3
Number of asymptotic regions =      26
Final point in integration =   0.70857093E+03 Angstroms
Last asymptotic region is special region for dipole potential
Time Now =      1244.9691  Delta time =      1217.8115 End SolveHomo
      Final Dipole matrix
     ROW  1
  (-0.52891612E-01, 0.57401788E+00) (-0.10397835E+00, 0.11152015E+01)
  (-0.50787580E+00,-0.51631688E+00) (-0.35754033E+00,-0.29667264E+00)
  ( 0.74227767E+00,-0.16899336E-02) (-0.59117188E+00,-0.72142428E+00)
  (-0.59966709E+00, 0.84629842E-01) (-0.44956107E+00,-0.53906954E-01)
  (-0.11784107E+00,-0.59348073E-02) (-0.27436220E+00, 0.22509668E+00)
  ( 0.11217303E+00,-0.50799260E-02) ( 0.20409055E-01,-0.70203704E-02)
  (-0.74343215E-01, 0.11056525E-01) ( 0.12905595E+00, 0.12293857E-01)
  (-0.24569479E+00, 0.18571064E-01) (-0.21423863E-02,-0.88834325E-02)
  ( 0.18837066E-02, 0.14880494E-02) ( 0.34038988E-02, 0.18095853E-03)
  ( 0.15330630E-02, 0.97880788E-03) ( 0.20675739E-02, 0.10933391E-02)
  (-0.18661383E-01,-0.70268575E-02) ( 0.55005555E-03,-0.43976796E-03)
  ( 0.44344379E-04,-0.24593084E-04) (-0.24116765E-03, 0.15053976E-03)
  ( 0.26024182E-03,-0.34165295E-04) (-0.35954843E-03,-0.38784385E-04)
  ( 0.81242444E-03,-0.76150604E-04) (-0.14630754E-02,-0.93750497E-04)
  ( 0.35528175E-04,-0.37850538E-04) (-0.62820097E-05, 0.18312716E-04)
  ( 0.88868523E-05,-0.71315896E-05) (-0.64124614E-05, 0.29407787E-05)
  ( 0.44089604E-05,-0.26693602E-05) (-0.26369506E-05,-0.57184686E-05)
  (-0.44436687E-05, 0.14553244E-04) (-0.44175014E-04,-0.47164767E-04)
  ( 0.38742933E-05,-0.78314873E-06) (-0.12405542E-05,-0.15420970E-06)
  (-0.47418571E-06, 0.14461064E-06) ( 0.68391882E-06,-0.35029628E-06)
  (-0.29206719E-06, 0.27209083E-06) ( 0.24111784E-06,-0.16665507E-07)
  (-0.14466893E-05, 0.29543958E-06) ( 0.21732454E-05,-0.22123335E-06)
  (-0.34638735E-05,-0.10745295E-05) ( 0.22426899E-07,-0.25067056E-07)
  ( 0.23187185E-07, 0.21491689E-07) ( 0.22837838E-08,-0.20239250E-07)
  (-0.16308301E-07, 0.97539201E-08) ( 0.97468771E-08,-0.11936571E-07)
  (-0.46514357E-08,-0.18297379E-08) (-0.82256016E-08, 0.85229042E-08)
  ( 0.24585576E-07,-0.19145742E-07) ( 0.17647400E-07, 0.48449821E-07)
  ( 0.84381181E-08,-0.14985312E-06) ( 0.62168633E-08, 0.15151142E-09)
  (-0.20051779E-08, 0.80794174E-09) ( 0.83696158E-09, 0.24961951E-09)
  ( 0.80327878E-10,-0.28374786E-09) (-0.54368262E-09, 0.39235318E-09)
  ( 0.40259968E-09,-0.44519416E-09) (-0.42673085E-09, 0.17166585E-09)
  ( 0.10198014E-08,-0.48986636E-09) (-0.13514358E-08, 0.44193066E-09)
  ( 0.25876687E-09,-0.34160504E-09) (-0.45683389E-09,-0.78068631E-10)
  (-0.10219067E-10, 0.54231401E-10) (-0.15400716E-10,-0.13097630E-10)
  (-0.12633221E-10,-0.89711245E-11) ( 0.55552493E-11, 0.10103668E-10)
  (-0.17898130E-11,-0.88352374E-11) (-0.10401999E-10, 0.13162066E-10)
  (-0.64378010E-11, 0.27081296E-11) ( 0.11145205E-10,-0.88400938E-11)
  (-0.38006478E-11, 0.18792494E-10) ( 0.27019785E-11,-0.22949457E-10)
  ( 0.12543194E-10, 0.43133453E-10) (-0.48644250E-11,-0.12211215E-09)
  ( 0.28918449E-11,-0.40854931E-12) (-0.98388125E-12, 0.10208652E-12)
  ( 0.89563213E-12,-0.19558868E-12) (-0.17332817E-12,-0.19241674E-15)
  ( 0.30038233E-12, 0.17604653E-12) ( 0.46957546E-13,-0.28139665E-12)
  (-0.26774449E-12, 0.28294730E-12) ( 0.40768014E-12,-0.14970363E-12)
  (-0.18840776E-12, 0.40072383E-12) ( 0.21457931E-12,-0.33117877E-12)
  (-0.35905830E-12, 0.38071546E-12) ( 0.25062360E-12,-0.48077086E-13)
  ( 0.26767732E-11, 0.40812548E-13) (-0.49183480E-14, 0.71711412E-13)
  ( 0.11298253E-13,-0.79021347E-14) (-0.15529491E-13, 0.52322793E-14)
  ( 0.90117289E-15,-0.10833612E-15) (-0.53298610E-14,-0.21188722E-14)
  ( 0.83104103E-14, 0.40984524E-14) ( 0.92025945E-15,-0.64367778E-14)
  ( 0.49053675E-14,-0.13242808E-14) (-0.22303870E-14, 0.56250834E-14)
  (-0.69613782E-14,-0.96073749E-14) (-0.14092165E-14, 0.71273304E-14)
  (-0.63167678E-14,-0.21666073E-13) (-0.22003300E-14, 0.23717396E-13)
  (-0.29164634E-13,-0.23951578E-13) (-0.13191008E-15,-0.52981460E-15)
  (-0.56111825E-15, 0.92222066E-16) ( 0.51152866E-15,-0.29869491E-15)
  (-0.27990167E-15, 0.35196642E-16) ( 0.86732232E-16,-0.15444828E-15)
  (-0.19743450E-15,-0.16889668E-16) ( 0.36201377E-16, 0.37441871E-16)
  (-0.47656640E-16, 0.29539952E-16) (-0.22172537E-15,-0.15390918E-16)
  (-0.17613631E-15,-0.10112133E-15) ( 0.60791559E-16, 0.12324465E-15)
  ( 0.64523781E-16,-0.78249636E-16) ( 0.24411311E-15,-0.13947310E-15)
  (-0.62045885E-15,-0.15083030E-16) ( 0.20493829E-14,-0.10285665E-15)
     ROW  2
  (-0.26596281E-01, 0.21185420E+00) (-0.34122577E-01, 0.41621788E+00)
  (-0.18028296E+00,-0.18904640E+00) (-0.13384051E+00,-0.10860565E+00)
  ( 0.26745515E+00, 0.32760628E-02) (-0.23668828E+00,-0.27403439E+00)
  (-0.22417694E+00, 0.37962232E-01) (-0.16406792E+00,-0.21880231E-01)
  (-0.36592209E-01,-0.63372849E-03) (-0.13454649E+00, 0.83031020E-01)
  ( 0.42837755E-01,-0.36723028E-02) ( 0.84063852E-02,-0.25416949E-02)
  (-0.27834167E-01, 0.37468807E-02) ( 0.47177918E-01, 0.51209564E-02)
  (-0.92406038E-01, 0.49811979E-02) (-0.10570053E-02,-0.32908863E-02)
  ( 0.84643896E-03, 0.54025177E-03) ( 0.13211390E-02, 0.99126750E-04)
  ( 0.60665310E-03, 0.41776255E-03) ( 0.50205060E-03, 0.36182148E-03)
  (-0.66389132E-02,-0.26007990E-02) ( 0.23841352E-03,-0.15580605E-03)
  (-0.13307044E-04,-0.91691593E-05) (-0.97246243E-04, 0.54297095E-04)
  ( 0.10415820E-03,-0.81935410E-05) (-0.14739750E-03,-0.19304631E-04)
  ( 0.29636762E-03,-0.34605600E-04) (-0.50676234E-03,-0.28641846E-04)
  ( 0.11178082E-04,-0.12598741E-04) ( 0.16342503E-07, 0.61107945E-05)
  ( 0.20727649E-05,-0.28804353E-05) (-0.30698660E-05, 0.90628546E-06)
  ( 0.25217547E-06,-0.11076352E-05) ( 0.32092220E-06,-0.18790194E-05)
  (-0.57724029E-06, 0.57930715E-05) (-0.17763610E-04,-0.17550330E-04)
  ( 0.12461995E-05,-0.33876093E-06) (-0.39448487E-06,-0.41498518E-08)
  (-0.11278945E-06, 0.53262177E-07) ( 0.23053852E-06,-0.13602313E-06)
  (-0.16079830E-06, 0.78841643E-07) ( 0.15958922E-06,-0.10890392E-08)
  (-0.45262068E-06, 0.12631395E-06) ( 0.66538029E-06,-0.10101933E-06)
  (-0.10042494E-05,-0.37583795E-06) ( 0.13924991E-07,-0.59711496E-08)
  ( 0.38049116E-08, 0.67974169E-08) ( 0.12581790E-08,-0.55371695E-08)
  (-0.38838631E-08, 0.44494505E-08) ( 0.52697758E-08,-0.40732756E-08)
  ( 0.10293607E-08,-0.26580988E-09) (-0.33572558E-08, 0.32994489E-08)
  ( 0.59646636E-08,-0.69096919E-08) ( 0.45184744E-08, 0.14548465E-07)
  (-0.90377028E-09,-0.46945454E-07) ( 0.18155157E-08, 0.41889819E-10)
  (-0.55334544E-09, 0.17133181E-09) ( 0.14384630E-09, 0.51255714E-10)
  ( 0.62521574E-10,-0.95449121E-10) (-0.19526144E-09, 0.16905626E-09)
  ( 0.19841973E-09,-0.14127674E-09) (-0.19114352E-09, 0.62266276E-10)
  ( 0.28868433E-09,-0.18314558E-09) (-0.47190920E-09, 0.13475057E-09)
  ( 0.27842406E-09,-0.58679681E-10) (-0.24511053E-09,-0.16319314E-09)
  ( 0.91137894E-12, 0.14051621E-10) (-0.27822920E-11, 0.10049773E-12)
  (-0.15908202E-11,-0.46219384E-11) (-0.14061267E-11, 0.30480551E-11)
  ( 0.12578355E-11,-0.39654888E-11) (-0.50788789E-11, 0.50916414E-11)
  (-0.24828313E-11, 0.99731801E-12) ( 0.36631276E-11,-0.33691974E-11)
  (-0.25241984E-11, 0.57304541E-11) ( 0.54781955E-11,-0.66594443E-11)
  (-0.15667932E-11, 0.14445441E-10) ( 0.77170952E-11,-0.38038215E-10)
  ( 0.92408928E-12, 0.44062258E-13) (-0.40197313E-12,-0.87690787E-14)
  ( 0.27367669E-12, 0.20297934E-13) ( 0.80586424E-14,-0.40486252E-13)
  (-0.16419222E-13, 0.76285148E-13) ( 0.92497696E-13,-0.12466516E-12)
  (-0.10926967E-12, 0.11290106E-12) ( 0.11153545E-12,-0.64096295E-13)
  (-0.11056194E-12, 0.12417387E-12) ( 0.18703593E-12,-0.10509689E-12)
  (-0.25303590E-12, 0.14136533E-12) ( 0.16879196E-12,-0.10304621E-12)
  ( 0.47965863E-12, 0.49717431E-13) (-0.43032565E-14, 0.16977468E-13)
  ( 0.37838587E-14,-0.23304102E-14) (-0.49089776E-14, 0.12805537E-16)
  ( 0.37323870E-15, 0.18379829E-14) ( 0.36026956E-15,-0.18608756E-14)
  (-0.87229332E-15, 0.21210496E-14) ( 0.16663778E-14,-0.31726862E-14)
  ( 0.68373093E-15,-0.83711263E-15) (-0.13811440E-14, 0.19142714E-14)
  ( 0.12377317E-14,-0.28391728E-14) (-0.34248799E-14, 0.31730707E-14)
  ( 0.82903438E-15,-0.77332750E-14) (-0.23941777E-14, 0.94315917E-14)
  ( 0.10633422E-14,-0.10212508E-13) ( 0.11567582E-15,-0.30929099E-16)
  (-0.15327588E-15,-0.20662302E-16) ( 0.14073617E-15,-0.63173361E-16)
  (-0.78786155E-16,-0.29593157E-16) ( 0.24199965E-16,-0.11840323E-16)
  ( 0.10513426E-16,-0.31990568E-16) (-0.66858014E-16, 0.31272580E-16)
  (-0.46060316E-17,-0.69859492E-17) (-0.73608008E-16,-0.22597158E-17)
  ( 0.56442580E-17,-0.23848449E-16) (-0.66093006E-16, 0.55575927E-16)
  ( 0.71586346E-16,-0.57106946E-16) (-0.33731822E-16,-0.46093047E-16)
  (-0.72418164E-16,-0.12446117E-16) ( 0.40216426E-15, 0.52532814E-16)
     ROW  3
  (-0.34252246E+00, 0.59336418E+00) (-0.42193720E+00,-0.58862965E+00)
  ( 0.34489305E+00, 0.15984291E+01) (-0.26359767E+00, 0.25680041E+00)
  ( 0.24750357E+00, 0.75871849E+00) (-0.90300672E+00,-0.74177905E-01)
  ( 0.52328786E-01,-0.15169534E+00) ( 0.54138864E-01, 0.11560761E+00)
  (-0.60664296E+00, 0.13196493E+00) (-0.49112280E+00,-0.85274272E-01)
  ( 0.21266404E+00,-0.28023817E-01) (-0.21053167E-01,-0.28723421E-01)
  (-0.49078510E-01,-0.11653697E-01) ( 0.79775830E-01,-0.22326926E-01)
  ( 0.12825600E+00,-0.23989374E-01) ( 0.16860949E-01, 0.92326963E-02)
  ( 0.35626300E-02, 0.27182095E-02) (-0.89084534E-03,-0.70882206E-03)
  ( 0.11841016E-02, 0.61416839E-03) ( 0.49624479E-03, 0.13682755E-02)
  (-0.41237696E-02,-0.68042902E-02) ( 0.96871764E-03, 0.19046909E-03)
  (-0.50343429E-03, 0.59813781E-04) (-0.20459955E-03, 0.12224843E-03)
  (-0.11669635E-03, 0.30901698E-04) (-0.21634677E-04, 0.23849069E-04)
  ( 0.99522433E-04,-0.18138101E-03) ( 0.49001692E-03,-0.41521404E-03)
  ( 0.45659736E-04, 0.37100324E-04) ( 0.12977407E-04,-0.94800973E-05)
  ( 0.13836391E-04,-0.65681086E-05) ( 0.12373487E-04, 0.91387421E-06)
  ( 0.13807512E-04, 0.33723059E-05) ( 0.48725809E-05, 0.33209772E-05)
  ( 0.71869854E-05, 0.15587981E-04) ( 0.42362640E-04,-0.31829655E-04)
  ( 0.28544921E-05, 0.15409161E-05) (-0.12421953E-05, 0.52384242E-06)
  ( 0.31983070E-06, 0.16244139E-06) ( 0.57025007E-06,-0.24654437E-07)
  ( 0.57107180E-06, 0.69112471E-07) (-0.47666183E-06,-0.20512059E-06)
  (-0.94277735E-06, 0.23172785E-07) (-0.80492184E-06,-0.27225934E-06)
  ( 0.29951432E-05,-0.34498500E-06) (-0.20157812E-07, 0.12740424E-06)
  (-0.30803570E-07,-0.25250258E-07) (-0.31409966E-07,-0.24782171E-08)
  (-0.18502491E-07,-0.20005397E-10) (-0.14354117E-07,-0.30461304E-08)
  (-0.10639060E-07,-0.11668208E-07) ( 0.26033769E-08,-0.73818588E-08)
  ( 0.15329648E-07,-0.16111505E-07) ( 0.25798982E-07, 0.11404629E-07)
  ( 0.37296033E-07,-0.31073690E-07) ( 0.73999325E-09, 0.26065603E-09)
  ( 0.14271059E-09,-0.49483610E-10) ( 0.12922901E-08,-0.21307918E-09)
  ( 0.10382453E-09, 0.14191593E-09) ( 0.12255055E-09, 0.15783191E-09)
  ( 0.15406847E-10,-0.13427020E-11) ( 0.92341268E-12, 0.31746837E-09)
  ( 0.24348853E-09, 0.16847529E-09) ( 0.17555969E-09, 0.69985234E-09)
  (-0.80402008E-09, 0.92888917E-09) ( 0.53199462E-08, 0.96780055E-09)
  (-0.18458997E-10, 0.11217756E-09) (-0.80492417E-11,-0.13856222E-10)
  (-0.11243383E-10, 0.83116422E-11) (-0.31589161E-11,-0.56009995E-11)
  (-0.13153529E-10,-0.16199401E-11) (-0.15024734E-11, 0.13070672E-11)
  (-0.14006128E-10, 0.38696562E-11) (-0.91160955E-11,-0.28862709E-11)
  (-0.35652560E-11,-0.37426872E-12) (-0.18230252E-10,-0.15606794E-10)
  (-0.26403328E-10,-0.30236484E-11) (-0.90666896E-11, 0.31666519E-10)
  (-0.19927576E-11,-0.27504956E-12) (-0.79929673E-12,-0.16745676E-12)
  ( 0.35567355E-12,-0.28153323E-12) (-0.53987210E-13, 0.34239764E-14)
  ( 0.79041951E-13,-0.26830838E-12) (-0.41232869E-12,-0.21851773E-12)
  (-0.36848444E-12,-0.95823708E-13) ( 0.39835289E-12,-0.12528077E-12)
  ( 0.48220191E-12, 0.50140327E-13) ( 0.30097701E-12,-0.58972981E-13)
  ( 0.70879946E-12,-0.65668826E-13) (-0.54032491E-12,-0.30353634E-12)
  ( 0.28485983E-11, 0.33162139E-12) ( 0.14721382E-13, 0.31154882E-13)
  ( 0.12331240E-13,-0.21587241E-13) ( 0.47028719E-14, 0.14368026E-13)
  ( 0.76707109E-14, 0.47334397E-14) ( 0.93074683E-14, 0.77794434E-14)
  ( 0.13837985E-13, 0.20973354E-14) ( 0.35714833E-14, 0.28365897E-15)
  ( 0.94664735E-14,-0.14641730E-15) ( 0.33674675E-14, 0.27613920E-14)
  (-0.85277728E-14, 0.19823717E-14) (-0.57531629E-14, 0.34472397E-14)
  (-0.15882559E-13, 0.20588335E-14) ( 0.14143180E-13, 0.83638432E-14)
  (-0.18595561E-13, 0.54765213E-13) (-0.16142617E-14,-0.56287312E-15)
  ( 0.27506392E-15, 0.28846208E-15) (-0.33075183E-15,-0.27928867E-15)
  (-0.22838786E-15,-0.98015996E-17) ( 0.73597874E-17,-0.21620812E-16)
  (-0.93254164E-16, 0.13288852E-15) (-0.62442586E-16, 0.62137760E-16)
  ( 0.92515758E-16,-0.84367057E-16) (-0.32690537E-15,-0.12291757E-15)
  (-0.38541122E-15,-0.15456878E-16) (-0.14420558E-15,-0.18061852E-15)
  (-0.12898965E-15, 0.17101420E-16) ( 0.34988801E-15,-0.60977767E-15)
  (-0.76851899E-15, 0.96709405E-16) ( 0.28545455E-15,-0.40582666E-15)
     ROW  4
  (-0.11357659E+00, 0.21500821E+00) (-0.15746639E+00,-0.21459156E+00)
  ( 0.11819550E+00, 0.57787153E+00) (-0.97325180E-01, 0.91010753E-01)
  ( 0.10256938E+00, 0.26901497E+00) (-0.32257151E+00,-0.30627153E-01)
  ( 0.42096118E-01,-0.65241150E-01) ( 0.21646102E-01, 0.44435017E-01)
  (-0.21888688E+00, 0.46605979E-01) (-0.17280377E+00,-0.31422712E-01)
  ( 0.74917910E-01,-0.84924883E-02) (-0.54969266E-02,-0.10756665E-01)
  (-0.18274316E-01,-0.37941107E-02) ( 0.29243505E-01,-0.86781476E-02)
  ( 0.45135094E-01,-0.80814179E-02) ( 0.55902719E-02, 0.32117847E-02)
  ( 0.14674983E-02, 0.10497335E-02) (-0.16489562E-03,-0.33974682E-03)
  ( 0.72997698E-03, 0.16466534E-03) ( 0.15235063E-03, 0.49430100E-03)
  (-0.14918785E-02,-0.25534662E-02) ( 0.30728496E-03, 0.58760476E-04)
  (-0.18258311E-03, 0.22366457E-04) (-0.42776263E-04, 0.53550719E-04)
  (-0.10039185E-04, 0.10509882E-04) (-0.32969221E-04, 0.11959752E-04)
  ( 0.29467858E-04,-0.70236711E-04) ( 0.20712682E-03,-0.12524651E-03)
  ( 0.17009495E-04, 0.13511169E-04) ( 0.42967398E-05,-0.32381230E-05)
  ( 0.18454784E-05,-0.25629026E-05) ( 0.30292294E-05, 0.55546916E-06)
  ( 0.24001259E-05, 0.59932230E-06) ( 0.13061731E-05, 0.24652666E-06)
  ( 0.31667119E-05, 0.57423898E-05) ( 0.12353722E-04,-0.10203896E-04)
  ( 0.76826846E-06, 0.47762781E-06) (-0.41482641E-06, 0.17558082E-06)
  ( 0.14194898E-06, 0.27662210E-07) ( 0.80184280E-07,-0.49286596E-07)
  ( 0.10110081E-06, 0.10751783E-07) (-0.63909744E-07,-0.56493450E-07)
  (-0.19934170E-06, 0.63513244E-07) (-0.28024819E-06,-0.93537700E-07)
  ( 0.95902625E-06,-0.15354407E-06) (-0.11064285E-08, 0.40012594E-07)
  (-0.74194131E-08,-0.83908559E-08) (-0.72325203E-08, 0.11579997E-08)
  (-0.76537961E-09, 0.95872943E-09) (-0.34191414E-08,-0.10282033E-08)
  (-0.71115287E-09,-0.21277339E-08) ( 0.12278411E-08,-0.31438970E-09)
  ( 0.97518183E-09,-0.50715857E-08) ( 0.88795410E-08, 0.45548828E-08)
  ( 0.16318776E-07,-0.80502019E-08) ( 0.12795237E-09, 0.18232585E-09)
  (-0.24866560E-10, 0.20994653E-10) ( 0.28589268E-09,-0.10070917E-09)
  (-0.37268014E-10, 0.60940594E-10) ( 0.10170160E-09, 0.69033243E-10)
  ( 0.25206964E-10, 0.36147709E-11) (-0.44741068E-10, 0.81536777E-10)
  (-0.29668502E-10,-0.24270732E-10) ( 0.73319119E-10, 0.14106760E-09)
  (-0.33554174E-09, 0.21842701E-09) ( 0.15144302E-08, 0.27747830E-09)
  (-0.66908682E-11, 0.33109936E-10) (-0.40497934E-11,-0.63720712E-11)
  (-0.20620129E-11, 0.20219264E-11) (-0.13534921E-11,-0.28210577E-11)
  (-0.51280977E-11,-0.48866042E-12) ( 0.34518656E-12, 0.46794900E-12)
  (-0.35634129E-11, 0.79714902E-12) (-0.27016970E-11,-0.16442117E-11)
  ( 0.16632645E-11, 0.23845703E-12) (-0.35120763E-11,-0.32370780E-11)
  (-0.43184046E-11, 0.45192197E-12) ( 0.29877650E-11, 0.10285660E-10)
  (-0.52260247E-12,-0.44580999E-13) (-0.11545787E-12,-0.10351377E-13)
  ( 0.12241575E-12,-0.51725273E-13) ( 0.10380875E-13, 0.24137575E-13)
  ( 0.38845825E-13,-0.76928294E-13) (-0.10834523E-12,-0.44809395E-13)
  (-0.56654162E-13,-0.14007941E-13) ( 0.73634566E-13,-0.41942332E-13)
  ( 0.12975404E-12, 0.26359487E-13) ( 0.49288515E-13, 0.20975955E-14)
  ( 0.15157233E-12,-0.27356910E-14) (-0.20012851E-12,-0.47982550E-13)
  ( 0.71731060E-12, 0.15580139E-12) ( 0.56134856E-16, 0.83955569E-14)
  ( 0.12590701E-14,-0.61854837E-14) ( 0.42510080E-15, 0.36000374E-14)
  ( 0.13781661E-14, 0.93306174E-15) ( 0.16473218E-14, 0.19156430E-14)
  ( 0.26165859E-14,-0.29354376E-16) (-0.11577131E-15,-0.14935496E-18)
  ( 0.10650225E-14,-0.42982438E-15) ( 0.85622937E-15, 0.65515866E-15)
  (-0.20747127E-14, 0.48702305E-15) (-0.13796349E-14, 0.73317251E-15)
  (-0.35601048E-14,-0.41184431E-15) ( 0.12834614E-14, 0.72139791E-15)
  (-0.14131911E-14, 0.14260038E-13) (-0.33314463E-15,-0.14952903E-15)
  ( 0.45039498E-16, 0.45130861E-16) (-0.61329360E-16,-0.75357268E-16)
  (-0.41795515E-16,-0.10653548E-17) ( 0.42901499E-16,-0.14877383E-17)
  (-0.16577990E-16, 0.38058094E-16) (-0.51520800E-16, 0.23140179E-17)
  (-0.76900509E-17,-0.42931284E-16) (-0.73382612E-16,-0.40620899E-16)
  (-0.88713264E-16, 0.62798467E-17) (-0.41221425E-16,-0.51905360E-16)
  (-0.19943450E-16, 0.13587536E-16) ( 0.76611781E-16,-0.18639501E-15)
  (-0.11723252E-15, 0.26968073E-16) ( 0.21996096E-16,-0.32848634E-16)
MaxIter =  11 c.s. =     11.98950047 rmsk=     0.00000000  Abs eps    0.13122752E-05  Rel eps    0.33440673E-05
Time Now =      2631.2949  Delta time =      1386.3257 End ScatStab

+ Command GetCro
+ 

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =      2631.3172  Delta time =         0.0223 End CnvIdy
Found     1 energies :
     0.26000000
List of matrix element types found   Number =    1
    1  Cont Sym AP     Targ Sym AP     Total Sym AP   
Keeping     1 energies :
     0.26000000
Time Now =      2631.3172  Delta time =         0.0000 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =     10.2300 eV
Label -Acetaldehyde molecular ionization
Cross section by partial wave      F
Cross Sections for Acetaldehyde molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.69741472E+01

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.66281339E+01

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.63139790E+01

     Beta LENGTH   at all energies
      Eng  
    10.4900  0.62457936E+00

     Beta MIXED    at all energies
      Eng  
    10.4900  0.62742492E+00

     Beta VELOCITY at all energies
      Eng  
    10.4900  0.62936365E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900     6.9741     6.6281     6.3140     0.6246     0.6274     0.6294
Time Now =      2631.3211  Delta time =         0.0039 End CrossSection
+ Data Record ScatSym - 'APP'
+ Data Record ScatContSym - 'APP'

+ Command FileName
+ 'MatrixElements' 'AcetaldehydeAPP.idy' 'REWIND'
Opening file AcetaldehydeAPP.idy at position REWIND

+ Command GenFormPhIon
+ 

----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------

Number of sets of degenerate orbitals =   12
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - AP    1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   1  name - AP    1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   1  name - AP    1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =   1  name - AP    1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   1  name - AP    1
Set    6  has degeneracy     1
Orbital     1  is num     6  type =   1  name - AP    1
Set    7  has degeneracy     1
Orbital     1  is num     7  type =   1  name - AP    1
Set    8  has degeneracy     1
Orbital     1  is num     8  type =   1  name - AP    1
Set    9  has degeneracy     1
Orbital     1  is num     9  type =   2  name - APP   1
Set   10  has degeneracy     1
Orbital     1  is num    10  type =   1  name - AP    1
Set   11  has degeneracy     1
Orbital     1  is num    11  type =   2  name - APP   1
Set   12  has degeneracy     1
Orbital     1  is num    12  type =   1  name - AP    1
Orbital occupations by degenerate group
    1  AP       occ = 2
    2  AP       occ = 2
    3  AP       occ = 2
    4  AP       occ = 2
    5  AP       occ = 2
    6  AP       occ = 2
    7  AP       occ = 2
    8  AP       occ = 2
    9  APP      occ = 2
   10  AP       occ = 2
   11  APP      occ = 2
   12  AP       occ = 1
The dimension of each irreducable representation is
    AP    (  1)    APP   (  1)
Symmetry of the continuum orbital is APP  
Symmetry of the total state is APP  
Spin degeneracy of the total state is =    1
Symmetry of the target state is AP   
Spin degeneracy of the target state is =    2
Symmetry of the initial state is AP   
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  AP       occ = 2
    2  AP       occ = 2
    3  AP       occ = 2
    4  AP       occ = 2
    5  AP       occ = 2
    6  AP       occ = 2
    7  AP       occ = 2
    8  AP       occ = 2
    9  APP      occ = 2
   10  AP       occ = 2
   11  APP      occ = 2
   12  AP       occ = 2
Open shell symmetry types
    1  AP     iele =    1
Use only configuration of type AP   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    AP    (  1)

 representation AP     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Open shell symmetry types
    1  AP     iele =    1
    2  APP    iele =    1
Use only configuration of type APP  
 Each irreducable representation is present the number of times indicated
    APP   (  1)

 representation APP    component     1  fun    1
Symmeterized Function from AddNewShell
    1:  -0.70711   0.00000    1    4
    2:   0.70711   0.00000    2    3
Open shell symmetry types
    1  AP     iele =    1
Use only configuration of type AP   
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    AP    (  1)

 representation AP     component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   26
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   24   25
Closed shell target
Time Now =      2631.3218  Delta time =         0.0007 End SymProd

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Configuration     1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   26
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   24   25
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   26
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   24   25
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    2
Symmetry of target =    1
Symmetry of total states =    2

Total symmetry component =    1

Cont      Target Component
Comp        1
   1   0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24
One electron matrix elements between initial and final states
    1:   -1.414213562    0.000000000  <   23|   25>

Reduced formula list
    1   12    1 -0.1414213562E+01
Time Now =      2631.3221  Delta time =         0.0002 End MatEle

+ Command DipoleOp
+ 

----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------

Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     2 or APP  
Symmetry of total final state (iTotalSym) =     2 or APP  
Symmetry of the initial state (iInitSym) =     1 or AP   
Symmetry of the ionized target state (iTargSym) =     1 or AP   
List of unique symmetry types
In the product of the symmetry types AP    AP   
 Each irreducable representation is present the number of times indicated
    AP    (  1)
In the product of the symmetry types AP    AP   
 Each irreducable representation is present the number of times indicated
    AP    (  1)
Unique dipole matrix type     1 Dipole symmetry type =AP   
     Final state symmetry type = AP     Target sym =AP   
     Continuum type =AP   
In the product of the symmetry types AP    APP  
 Each irreducable representation is present the number of times indicated
    APP   (  1)
In the product of the symmetry types APP   AP   
 Each irreducable representation is present the number of times indicated
    APP   (  1)
In the product of the symmetry types APP   AP   
 Each irreducable representation is present the number of times indicated
    APP   (  1)
In the product of the symmetry types APP   APP  
 Each irreducable representation is present the number of times indicated
    AP    (  1)
Unique dipole matrix type     2 Dipole symmetry type =APP  
     Final state symmetry type = APP    Target sym =AP   
     Continuum type =APP  
In the product of the symmetry types AP    AP   
 Each irreducable representation is present the number of times indicated
    AP    (  1)
In the product of the symmetry types AP    AP   
 Each irreducable representation is present the number of times indicated
    AP    (  1)
In the product of the symmetry types APP   AP   
 Each irreducable representation is present the number of times indicated
    APP   (  1)
Irreducible representation containing the dipole operator is APP  
Number of different dipole operators in this representation is     1
In the product of the symmetry types APP   AP   
 Each irreducable representation is present the number of times indicated
    APP   (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1
  coefficients =  0.00000000  0.00000000  1.00000000

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb 12  Coef =  -1.4142135620
Symmetry type to write out (SymTyp) =APP  
Time Now =      2641.7088  Delta time =        10.3867 End DipoleOp

+ Command GetPot
+ 

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     23.00000000
Time Now =      2642.1004  Delta time =         0.3916 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.23000000E+02 facnorm =  0.10000000E+01
Time Now =      2642.5686  Delta time =         0.4682 Electronic part
Time Now =      2642.6207  Delta time =         0.0522 End StPot

+ Command PhIon
+ 

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.10230000E+02  eV
 Do E =  0.26000000E+00 eV (  0.95548248E-02 AU)
Time Now =      2642.7653  Delta time =         0.1446 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = APP   1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   14
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    57
Number of partial waves (np) =   691
Number of asymptotic solutions on the right (NAsymR) =   105
Number of asymptotic solutions on the left (NAsymL) =     2
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     2
Maximum in the asymptotic region (lpasym) =   16
Number of partial waves in the asymptotic region (npasym) =  136
Number of orthogonality constraints (NOrthUse) =    2
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves =  561
Maximum l used in usual function (lmax) =   50
Maximum m used in usual function (LMax) =   50
Maxamum l used in expanding static potential (lpotct) =  100
Maximum l used in exapnding the exchange potential (lmaxab) =  100
Higest l included in the expansion of the wave function (lnp) =   50
Higest l included in the K matrix (lna) =   14
Highest l used at large r (lpasym) =   16
Higest l used in the asymptotic potential (lpzb) =   32
Maximum L used in the homogeneous solution (LMaxHomo) =   25
Number of partial waves in the homogeneous solution (npHomo) =  316
Time Now =      2642.8045  Delta time =         0.0392 Energy independent setup

Compute solution for E =    0.2600000000 eV
Found fege potential
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.83266727E-16 Asymp Coef   =  -0.77603798E-10 (eV Angs^(n)) 
 i =  2  lval =   1  1/r^n n =   2  StPot(RMax) =  0.10117557E-02 Asymp Moment =  -0.84472693E-01 (e Angs^(n-1)) 
 i =  3  lval =   1  1/r^n n =   2  StPot(RMax) = -0.18499562E-02 Asymp Moment =   0.15445505E+00 (e Angs^(n-1)) 
 i =  4  lval =   2  1/r^n n =   3  StPot(RMax) =  0.14190337E-03 Asymp Moment =  -0.26862558E+00 (e Angs^(n-1)) 
 i =  5  lval =   2  1/r^n n =   3  StPot(RMax) =  0.17637284E-03 Asymp Moment =  -0.33387690E+00 (e Angs^(n-1)) 
 i =  6  lval =   2  1/r^n n =   3  StPot(RMax) = -0.32738409E-04 Asymp Moment =   0.61974386E-01 (e Angs^(n-1)) 
For potential     2
 i =  1  exps = -0.10283100E+03 -0.20000000E+01  stpote = -0.31237252E-17
 i =  2  exps = -0.10283100E+03 -0.20000000E+01  stpote = -0.30917645E-17
 i =  3  exps = -0.10283100E+03 -0.20000000E+01  stpote = -0.30597719E-17
 i =  4  exps = -0.10283100E+03 -0.20000000E+01  stpote = -0.30315002E-17
For potential     3
Number of asymptotic regions =      26
Final point in integration =   0.70857093E+03 Angstroms
Last asymptotic region is special region for dipole potential
Time Now =      3693.8011  Delta time =      1050.9966 End SolveHomo
      Final Dipole matrix
     ROW  1
  (-0.39490181E-02, 0.67784226E+00) (-0.28830822E+00,-0.25710284E+00)
  (-0.28770673E+00,-0.22293945E+00) (-0.45268994E+00, 0.70930743E-01)
  (-0.39167049E+00,-0.30119548E-01) (-0.28037724E+00, 0.55297898E-01)
  ( 0.79037888E-01,-0.20913380E-01) ( 0.58434013E-01,-0.27833788E-02)
  ( 0.71460640E-01, 0.19745172E-01) (-0.10717687E+00,-0.73885880E-02)
  ( 0.10862012E-02,-0.32860303E-02) ( 0.12972694E-02, 0.14722256E-03)
  ( 0.10027403E-02, 0.12217358E-02) ( 0.10575535E-02,-0.10801708E-02)
  (-0.13665844E-01,-0.25614547E-02) (-0.64737544E-04,-0.20350164E-03)
  ( 0.15130015E-03,-0.43533663E-04) (-0.18481524E-03,-0.11198827E-04)
  ( 0.70627962E-04,-0.84453927E-04) ( 0.54109735E-03, 0.25704286E-04)
  (-0.57362334E-03,-0.23657260E-03) ( 0.33354782E-04,-0.20566567E-04)
  (-0.46910047E-05, 0.13298776E-04) ( 0.13732759E-04, 0.31182567E-05)
  ( 0.81261289E-05, 0.80468180E-07) (-0.18421100E-04, 0.41915388E-05)
  (-0.58749533E-05, 0.57589052E-05) (-0.13753609E-04,-0.13768227E-04)
  ( 0.13528803E-05,-0.14116454E-07) (-0.68607433E-06,-0.15642121E-06)
  (-0.12054978E-05,-0.74068159E-08) ( 0.20253157E-06,-0.13972290E-06)
  (-0.65693347E-06, 0.34826296E-07) (-0.99522062E-06,-0.17687223E-06)
  ( 0.14612424E-05,-0.15598670E-06) (-0.19515364E-05,-0.75560529E-06)
  ( 0.12734082E-07,-0.18260643E-07) ( 0.14773577E-07, 0.12443141E-07)
  ( 0.17745680E-07,-0.20789177E-07) (-0.19051701E-07,-0.57196902E-08)
  (-0.28664737E-08,-0.72849146E-08) ( 0.16955020E-07,-0.15871110E-08)
  ( 0.35924390E-07,-0.11474173E-08) ( 0.22484166E-07, 0.23033342E-07)
  ( 0.18916945E-07,-0.56344003E-07) ( 0.23616632E-08, 0.41382523E-09)
  (-0.75076253E-09, 0.68559996E-09) ( 0.42378440E-09, 0.53744717E-09)
  ( 0.56495714E-09,-0.26465324E-11) (-0.56923934E-09, 0.28426911E-09)
  (-0.18841552E-09,-0.14657862E-09) ( 0.57159672E-09,-0.14308677E-09)
  (-0.15034412E-08, 0.19269522E-09) (-0.22969702E-10, 0.17874182E-09)
  (-0.49563459E-09,-0.22870578E-09) (-0.96331603E-13, 0.81928466E-11)
  (-0.28672124E-10,-0.12261946E-11) (-0.11685572E-10,-0.12652531E-10)
  (-0.57017006E-11, 0.67141550E-11) (-0.25715407E-11,-0.53944094E-11)
  (-0.18841302E-10, 0.40247435E-11) ( 0.15542982E-10, 0.19534193E-11)
  (-0.20053418E-11, 0.93074698E-11) ( 0.69746409E-11,-0.10081333E-10)
  ( 0.36829769E-11, 0.10227596E-10) ( 0.10730566E-10,-0.41390111E-10)
  ( 0.10651081E-11, 0.30191780E-12) (-0.25299804E-12,-0.35114646E-12)
  ( 0.56635132E-12,-0.65406381E-13) ( 0.25164032E-12,-0.52700702E-13)
  ( 0.42694222E-12, 0.15899898E-12) ( 0.53499594E-12,-0.19456111E-12)
  ( 0.68097991E-12, 0.20945821E-12) (-0.17301332E-12, 0.32987446E-12)
  ( 0.21083473E-12,-0.69514464E-13) (-0.40421766E-12, 0.12302564E-12)
  ( 0.70715264E-12, 0.23849329E-12) ( 0.56696252E-12, 0.20003391E-13)
  (-0.72330391E-14, 0.15947587E-13) ( 0.69771760E-14, 0.89199656E-14)
  (-0.98243313E-14,-0.13220254E-14) (-0.73776139E-14, 0.33627345E-14)
  (-0.57827444E-14,-0.49289215E-15) ( 0.67903403E-14, 0.50134706E-14)
  ( 0.10635544E-13,-0.16369833E-14) (-0.13899260E-13,-0.69810355E-15)
  (-0.11300039E-13,-0.90293553E-14) (-0.78356551E-14,-0.24889458E-14)
  (-0.11216277E-15,-0.12285849E-13) (-0.15425427E-13, 0.14437891E-13)
  ( 0.49466710E-15,-0.13186453E-13) ( 0.13597103E-15,-0.18829940E-15)
  (-0.56178106E-15, 0.33372838E-16) ( 0.41197444E-15,-0.71420500E-16)
  (-0.11990290E-15,-0.85673213E-16) ( 0.89161243E-17,-0.28960070E-16)
  (-0.27303976E-15,-0.58870418E-16) (-0.11556058E-15, 0.13755434E-15)
  (-0.19349417E-15,-0.72082691E-16) ( 0.32641293E-18,-0.82193612E-16)
  ( 0.64860711E-16, 0.59981478E-16) ( 0.38669301E-15,-0.71187995E-16)
  ( 0.14461638E-15, 0.14116588E-15) (-0.14153294E-15,-0.19108548E-15)
  ( 0.49196691E-15, 0.10399917E-15)
     ROW  2
  (-0.11196057E-02, 0.24626747E+00) (-0.10467260E+00,-0.93756334E-01)
  (-0.10713282E+00,-0.79288533E-01) (-0.16367297E+00, 0.25506452E-01)
  (-0.13860930E+00,-0.11376872E-01) (-0.11932088E+00, 0.20790067E-01)
  ( 0.29204302E-01,-0.80141539E-02) ( 0.21128809E-01,-0.10826074E-02)
  ( 0.23604212E-01, 0.72621920E-02) (-0.39178023E-01,-0.29600361E-02)
  ( 0.19624901E-03,-0.12013739E-02) ( 0.65400391E-03,-0.18414775E-05)
  ( 0.56637528E-03, 0.39969689E-03) ( 0.25161301E-03,-0.43803623E-03)
  (-0.46437438E-02,-0.96362509E-03) ( 0.35760949E-05,-0.68833971E-04)
  ( 0.25860768E-04,-0.13265536E-04) (-0.74803549E-04,-0.46039624E-05)
  (-0.29447006E-06,-0.37775803E-04) ( 0.18597290E-03, 0.32548973E-05)
  (-0.17985464E-03,-0.74819950E-04) ( 0.10579262E-04,-0.63081513E-05)
  (-0.36040174E-06, 0.43020579E-05) ( 0.32276935E-05, 0.80776704E-06)
  ( 0.15739773E-05,-0.28131736E-06) (-0.44780989E-05, 0.17002764E-05)
  (-0.65009442E-06, 0.24375622E-05) (-0.65438722E-05,-0.51523430E-05)
  ( 0.41152872E-06,-0.56649564E-07) (-0.20284540E-06,-0.16764286E-07)
  (-0.30010142E-06, 0.11467870E-07) ( 0.93588311E-07,-0.33110020E-07)
  (-0.12680878E-06, 0.39650727E-07) (-0.29174648E-06,-0.30683102E-07)
  ( 0.42013078E-06,-0.55212611E-07) (-0.53301663E-06,-0.25923997E-06)
  ( 0.71932495E-08,-0.41703316E-08) ( 0.28185039E-08, 0.36249132E-08)
  ( 0.41895675E-08,-0.55139167E-08) (-0.47512415E-08,-0.84484939E-09)
  (-0.58093847E-10,-0.13073994E-08) ( 0.35062054E-08,-0.10204037E-08)
  ( 0.78074474E-08,-0.15157400E-08) ( 0.65924907E-08, 0.61953027E-08)
  ( 0.29737204E-08,-0.16709379E-07) ( 0.65031197E-09, 0.10216073E-09)
  (-0.23356359E-09, 0.17343031E-09) ( 0.84286495E-10, 0.10009791E-09)
  ( 0.15707219E-09,-0.22108906E-10) (-0.17835721E-09, 0.75357257E-10)
  (-0.62848305E-10,-0.52836061E-10) ( 0.16370776E-09,-0.54101806E-10)
  (-0.40159217E-09, 0.58278923E-10) ( 0.61835374E-10, 0.86467296E-10)
  (-0.10982331E-09,-0.15030218E-09) ( 0.29848369E-11, 0.26653406E-11)
  (-0.68274373E-11, 0.97903296E-12) (-0.19045418E-11,-0.33226726E-11)
  (-0.20577143E-11, 0.18358863E-11) ( 0.87474052E-12,-0.16945725E-11)
  (-0.45398837E-11, 0.11771321E-11) ( 0.35489669E-11, 0.50374356E-12)
  (-0.95949725E-12, 0.27344327E-11) ( 0.23065036E-11,-0.20447191E-11)
  ( 0.14123593E-11, 0.37108378E-11) ( 0.36607586E-11,-0.11422033E-10)
  ( 0.25962804E-12, 0.11780235E-12) (-0.10102113E-12,-0.84097449E-13)
  ( 0.13853314E-12,-0.77569208E-15) ( 0.61723880E-13,-0.20203725E-13)
  ( 0.27707686E-13, 0.43730926E-13) ( 0.15035773E-12,-0.66054722E-13)
  ( 0.13284074E-12, 0.35394118E-13) (-0.72839211E-13, 0.77020234E-13)
  ( 0.99694192E-13,-0.21704226E-13) (-0.13780040E-12, 0.13717770E-13)
  ( 0.14335258E-12, 0.50720941E-13) ( 0.13528277E-12,-0.28403592E-13)
  (-0.58682628E-15, 0.38025279E-14) ( 0.13041825E-15, 0.16629464E-14)
  (-0.17353572E-14,-0.99305811E-15) (-0.14620417E-14, 0.14104796E-14)
  (-0.25026442E-15,-0.65661743E-15) (-0.40234946E-15, 0.12731107E-14)
  ( 0.23331356E-14,-0.10713413E-14) (-0.26485519E-14, 0.21678298E-15)
  (-0.77386389E-15,-0.17772782E-14) (-0.23256028E-14,-0.23159519E-15)
  ( 0.27546247E-15,-0.31187714E-14) (-0.31977332E-14, 0.40726037E-14)
  ( 0.19445898E-14,-0.34063147E-14) ( 0.22580242E-16,-0.27823696E-16)
  (-0.98664867E-16, 0.98559148E-17) ( 0.84586268E-16,-0.55527555E-17)
  (-0.15995495E-16,-0.29229644E-16) ( 0.19368315E-16, 0.20800457E-16)
  (-0.85309307E-17,-0.18462144E-16) (-0.54480302E-16, 0.59112948E-16)
  (-0.27663152E-16,-0.43190442E-17) ( 0.22533502E-16,-0.47123746E-17)
  (-0.43257467E-16, 0.19830095E-16) ( 0.10476580E-15,-0.34625939E-16)
  ( 0.37608663E-19, 0.22005094E-16) (-0.12984769E-16,-0.25870637E-16)
  ( 0.92834027E-16, 0.14697282E-16)
MaxIter =   8 c.s. =      1.37763938 rmsk=     0.00000000  Abs eps    0.10000000E-05  Rel eps    0.15430391E-08
Time Now =      4113.1249  Delta time =       419.3238 End ScatStab

+ Command GetCro
+ 

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =      4113.1256  Delta time =         0.0006 End CnvIdy
Found     1 energies :
     0.26000000
List of matrix element types found   Number =    1
    1  Cont Sym APP    Targ Sym AP     Total Sym APP  
Keeping     1 energies :
     0.26000000
Time Now =      4113.1256  Delta time =         0.0001 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =     10.2300 eV
Label -Acetaldehyde molecular ionization
Cross section by partial wave      F
Cross Sections for Acetaldehyde molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.80149952E+00

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.76128437E+00

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.72453555E+00

     Beta LENGTH   at all energies
      Eng  
    10.4900  0.62228724E+00

     Beta MIXED    at all energies
      Eng  
    10.4900  0.61216216E+00

     Beta VELOCITY at all energies
      Eng  
    10.4900  0.60111399E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900     0.8015     0.7613     0.7245     0.6223     0.6122     0.6011
Time Now =      4113.1295  Delta time =         0.0039 End CrossSection

+ Command GetCro
+ 'AcetaldehydeAP.idy' 'AcetaldehydeAPP.idy'
Taking dipole matrix from file AcetaldehydeAP.idy

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =      4113.1304  Delta time =         0.0009 End CnvIdy
Taking dipole matrix from file AcetaldehydeAPP.idy

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =      4113.1346  Delta time =         0.0042 End CnvIdy
Found     1 energies :
     0.26000000
List of matrix element types found   Number =    2
    1  Cont Sym AP     Targ Sym AP     Total Sym AP   
    2  Cont Sym APP    Targ Sym AP     Total Sym APP  
Keeping     1 energies :
     0.26000000
Time Now =      4113.1347  Delta time =         0.0000 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =     10.2300 eV
Label -Acetaldehyde molecular ionization
Cross section by partial wave      F
Cross Sections for Acetaldehyde molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.77756468E+01

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.73894183E+01

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.70385145E+01

     Beta LENGTH   at all energies
      Eng  
    10.4900  0.92200137E+00

     Beta MIXED    at all energies
      Eng  
    10.4900  0.92497110E+00

     Beta VELOCITY at all energies
      Eng  
    10.4900  0.92673834E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900     7.7756     7.3894     7.0385     0.9220     0.9250     0.9267
Time Now =      4113.1385  Delta time =         0.0039 End CrossSection
Time Now =      4113.1402  Delta time =         0.0016 Finalize
